N-methylcyclohexatrienamine

C7H8N+ — CID 123394785

IUPACN-methylcyclohexatrienamine
SMILESCNC1=CC=C[C+]=C1
InChIInChI=1S/C7H8N/c1-8-7-5-3-2-4-6-7/h2-3,5-6,8H,1H3/q+1
InChIKeyGCMHCTDSVASKQK-UHFFFAOYSA-N
MW106.15 g/mol
LogP1.02
Rot. Bonds1

About N-methylcyclohexatrienamine

N-methylcyclohexatrienamine (PubChem CID 123394785) has the molecular formula C7H8N+ and a molecular weight of 106.15 g/mol. Its IUPAC name is N-methylcyclohexatrienamine.

Molecular Properties

Compound NameN-methylcyclohexatrienamine
PubChem CID123394785
Molecular FormulaC7H8N+
Molecular Weight106.15 g/mol
Exact Mass106.07
IUPAC NameN-methylcyclohexatrienamine
SMILESCNC1=CC=C[C+]=C1
InChIInChI=1S/C7H8N/c1-8-7-5-3-2-4-6-7/h2-3,5-6,8H,1H3/q+1
InChIKeyGCMHCTDSVASKQK-UHFFFAOYSA-N
XLogP1.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.15
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylcyclohexatrienamine?
The IUPAC name of N-methylcyclohexatrienamine (CID 123394785) is N-methylcyclohexatrienamine.
What is the SMILES notation for N-methylcyclohexatrienamine?
The canonical SMILES for N-methylcyclohexatrienamine is CNC1=CC=C[C+]=C1.
What is the InChIKey of N-methylcyclohexatrienamine?
The InChIKey is GCMHCTDSVASKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N/c1-8-7-5-3-2-4-6-7/h2-3,5-6,8H,1H3/q+1.
What are the key properties of N-methylcyclohexatrienamine?
N-methylcyclohexatrienamine has a molecular weight of 106.15 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylcyclohexatrienamine is sourced from PubChem (CID 123394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).